GENERAL INFO

Title: H2O_14_H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69115
Program: Gaussian 16 AM64L-G16RevA.03
Author: Pisanu, Federico
Formula: H29O14
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1070.74424028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5689 -3.6937 -7.9283 8.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.1050 -62.9171 -100.2234 -5.7450 -12.9444 -0.5195

JOB |

Energies

Energy Value Units
SCF Done: -1070.74424028 Eh
Zero-point correction 0.362797 Eh
Thermal correction to Energy 0.394611 Eh
Thermal correction to Enthalpy 0.395555 Eh
Thermal correction to Gibbs Free Energy 0.303167 Eh
Sum of electronic and zero-point Energies -1070.381443 Eh
Sum of electronic and thermal Energies -1070.349630 Eh
Sum of electronic and thermal Enthalpies -1070.348685 Eh
Sum of electronic and thermal Free Energies -1070.441073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5689 -3.6937 -7.9283 8.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.1050 -62.9171 -100.2234 -5.7450 -12.9444 -0.5195

Report data Creative Commons License
This HTML file Creative Commons License